1-[4-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 328857
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: c1(scc(c1)CN(C1CC1)Cc1ccc(cc1)OCC)C(=O)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23NO2S/c1-3-22-18-8-4-15(5-9-18)11-20(17-6-7-17)12-16-10-19(14(2)21)23-13-16/h4-5,8-10,13,17H,3,6-7,11-12H2,1-2H3
• InChIKey: CGGNWRIDSRZDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-(4-{[cyclopropyl(4-ethoxybenzyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2279778
• LogD (pH = 7.4): 3.6174927
• Log P: 3.7743459
• Molar Refractivity: 94.929 cm^3
• Polarizability: 36.681347 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -3.81
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8